Try beta.chemspider
Pyrido[4,3,2-mn]pyrrolo[2,3-c]acridin-8(9H)-one
O=C1c3nccc4c5ccccc5nc(c2ccnc12)c34
InChI=1S/C17H9N3O/c21-17-15-11(6-8-18-15)14-13-10(5-7-19-16(13)17)9-3-1-2-4-12(9)20-14/h1-8,18H
PVXMQTLZLSMWSM-UHFFFAOYSA-N
CSID:8214385, http://www.chemspider.com/Chemical-Structure.8214385.html (accessed 21:18, Jul 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.83 (Adapted Stein & Brown method) Melting Pt (deg C): 211.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-010 (Modified Grain method) Subcooled liquid VP: 3.3E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.43 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.932E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -15.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6252 Biowin2 (Non-Linear Model) : 0.2148 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5772 (weeks-months) Biowin4 (Primary Survey Model) : 3.4341 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0886 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3192 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.4E-006 Pa (3.3E-008 mm Hg) Log Koa (Koawin est ): 17.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.682 Octanol/air (Koa) model: 1.77E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.5829 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.731 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.507E+004 Log Koc: 4.875 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.566 (BCF = 3.685) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 1.86E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.185E+013 hours (2.16E+012 days) Half-Life from Model Lake : 5.656E+014 hours (2.357E+013 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.64e-009 1.46 1000 Water 14.1 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.184 8.1e+003 0 Persistence Time: 1.72e+003 hr
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